2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide

C27H30ClN7O3 — CID 87172151

About 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide (PubChem CID 87172151) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
• PubChem CID: 87172151
• Molecular Formula: C27H30ClN7O3
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.21
• IUPAC Name: 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
• SMILES: COCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4c(OC)cccc4C(=O)NCC#N)n3)cc2CC1
• InChI: InChI=1S/C27H30ClN7O3/c1-37-15-14-35-12-8-18-6-7-20(16-19(18)9-13-35)32-27-31-17-22(28)25(34-27)33-24-21(26(36)30-11-10-29)4-3-5-23(24)38-2/h3-7,16-17H,8-9,11-15H2,1-2H3,(H,30,36)(H2,31,32,33,34)
• InChIKey: JLIZXAWGFZVJLF-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 124.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide?

The IUPAC name of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide (CID 87172151) is 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide?

The canonical SMILES for 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide is COCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4c(OC)cccc4C(=O)NCC#N)n3)cc2CC1.

What is the InChIKey of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide?

The InChIKey is JLIZXAWGFZVJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-37-15-14-35-12-8-18-6-7-20(16-19(18)9-13-35)32-27-31-17-22(28)25(34-27)33-24-21(26(36)30-11-10-29)4-3-5-23(24)38-2/h3-7,16-17H,8-9,11-15H2,1-2H3,(H,30,36)(H2,31,32,33,34).

What are the key properties of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide?

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide has a molecular weight of 536.04 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide is sourced from PubChem (CID 87172151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).